1,2,4-Benzotriazine-3-acetic acid, 7-bromo-, ethyl ester
Formula:C11H10N3O2Br
CAS:100033-12-3
| Property | Value |
| Casrn | 100033-12-3 |
| MolName | 1,2,4-Benzotriazine-3-acetic acid, 7-bromo-, ethyl ester |
| MolecularFormula | C11H10N3O2Br |
| Smiles | CCOC(Cc1nnc(cc(cc2)Br)c2n1)=O |
| InChI | InChI=1S/C11H10BrN3O2/c1-2-17-11(16)6-10-13-8-4-3-7(12)5-9(8)14-15-10/h3-5H,2,6H2,1H3 |
| InChIK | KBMQAIJZUIFGPE-UHFFFAOYSA-N |
| CanonicalSyTyLFy | c631cd1d1e64a939 |
| TotalMolweight | 296.123 |
| Molweight | 296.123 |
| MonoisotopicMass | 294.995638 |
| CLogP | 1.639 |
| CLogS | -2.081 |
| H Acceptors | 5 |
| TotalSurfaceArea | 190.3 |
| Relative PSA | 0.29401 |
| PolarSurfaceArea | 64.97 |
| Druglikeness | -13.354 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Molecula Flexibility | 0.41354 |
| Molecular Complexity | 0.73536 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |